Abstract: Infrared detection materials are the core carriers supporting the development of infrared detection technology. Their performance directly determines the response band, sensitivity and stability of the detector, and they are widely used in military reconnaissance, security monitoring, medical diagnosis and environmental monitoring. However, the traditional experiment-driven R&D model has problems such as long cycle, high cost and blind performance optimization. Against this background, theoretical simulation based on quantum mechanics and statistical mechanics plays a crucial role, directly influencing the design and performance optimization of infrared detection materials. This paper reviews the research progress of theoretical simulation of infrared detection materials, sorts out the principles, progress and applicable scenarios of first-principles calculation, molecular dynamics, Monte Carlo method and multi-scale simulation; then, it deeply analyzes the application achievements of theoretical simulation in the performance regulation, defect mechanism and new function exploration of typical infrared detection material systems such as traditional narrow bandgap semiconductors, quantum dots, two-dimensional materials and topological insulators; subsequently, it analyzes the limitations of current theoretical simulation in multi-scale coupling, dynamic environment simulation and precise defect description; finally, it looks forward to future research directions such as machine learning-assisted simulation, multi-field coupling simulation and "simulation-experiment" closed-loop design. The aim is to provide a systematic reference for the theoretical design and experimental optimization of infrared detection materials, and to promote the breakthrough of infrared detection technology towards wide band, high sensitivity and low power consumption.