The origin and characteristics of mechanochemistry and its application and development in the research field of energetic materials. Mechanochemistry of energetic materials can be divided into experimental research and theoretical research. In this paper, the progress in the theoretical research field of mechanochemistry of energetic materials at home and abroad is mainly collected and reviewed, and the research results in the aspects of explosion initiation mechanism, the relationship between structure and properties and the theoretical prediction of sensitivity properties are analyzed, and the development prospect of mechanochemistry in the field of energetic materials is prospected.