The origination and features of mechanochemistry and its applications and developments situation in the research field of energetic materials were introduced and discussed.The mechanochemistry of energetic materials can be divided into experimental and theoretical researchs.Current developments, both at home and abroad, in theoretical researches for the mechanochemistry of energetic materials were summarized and reviewed.The investigation results on the triggered mechanism, the relation of structure and property, and theoretical prediction of properties of energetic materials were analyzed.The development prospect of mechanochemistry in energetic materials was prospected with 70 references.