Abstract: Addressing the issue of spontaneous combustion tendency in coal samples from Lutian Coal Mine, a programmed temperature rise device was employed to simulate the energy accumulation process of coal oxidation in real-world environments. Combined with Fourier transform infrared spectroscopy and X-ray diffraction techniques, a systematic analysis was conducted on the evolution patterns of functional groups in coal at different temperature stages. The experimental results revealed that as the temperature increased, the proportion of aliphatic functional groups in coal decreased from 7% to 4% and then stabilized, while the proportion of oxygen-containing groups increased from 53% to 64%. The proportion of aromatic functional groups remained stable within the range of 24%±2%. Based on the dynamic change data of functional groups, key active functional groups and their contribution weights in coal oxidation reactions were identified, and a coal spontaneous combustion tendency assessment model based on functional group response characteristics was constructed. This study clarifies the evolution mechanism of functional groups during coal oxidation, providing a theoretical basis for the targeted development of coal spontaneous combustion inhibitors and the development of precise prevention and control technologies. It enables targeted and efficient prevention and control of coal spontaneous combustion.