Abstract: By studying the mechanism of coal spontaneous combustion, it obtained the disaster-causing mechanism of coal spontaneous combustion and the performance characteristics of coal oxidation spontaneous combustion, which provided the theoretical basis for the predicting technology of coal spontaneous combustion. Based on the coal spontaneous combustion characteristics, the macroscopic quantities were used for detection indicators, such as temperature, resultant and so on. The technical measures were used to predict coal spontaneous combustion, which included gas composition analysis, temperature measurement, bionic odor monitoring and magnetic prediction. In order to enhance the accuracy of coal spontaneous combustion and develop the mechanism of coal spontaneous combustion, it studied the change of coal molecular in the process of coal oxidation spontaneous combustion. It had certain practical significance to predict coal spontaneous combustion based on the microscopic change characteristics of coal molecular.