Spontaneous combustion is one of the most important safety issues in the global coal industry. It is considered to be a trigger for explosions in underground mines, especially for gassy mines. This thermal event is not easily detectable in the gob and sealed area. It is also a tough job to find the most likely hot point accurately. Admittedly, determination of the propensity for spontaneous combustion before mining activity should be a necessary step in the design of a mine and ventilation plan. However, due to the complexity of the chemical and physical properties of coal, spontaneous combustion has not been fully understood. According to a proximate analysis of coal, it is believed that sulfur and volatile matter in coal are the main intrinsic factors that cause the self-heating of coal. Their oxidation at lower temperatures than that of fixed carbon to initiate coal’s self-heating should be quantified. This study aims to improve the previous mathematical model developed by the authors for studying a coal’s propensity for spontaneous combustion. It enhances the model’s ability to consider the effects of sulfur, volatile matter and moisture content in the coal – three important factors affecting a coal’s self-heating process. Based on the law of energy conservation, heat release rates for pyrite oxidation and moisture condensation are built into the model. Finally, the simulation results in terms of time versus temperature are calibrated with adiabatic testing data extracted from the literature for pyrite oxidation and moisture condensation, respectively. From the modeling results, it is found that the higher the pyrite content the coal contains and the more moisture that condenses in an environment with high relative humidity and initial temperature, the higher the potential for spontaneous combustion.