The response surface methodology was used in this study to investigate the impact of cellulose, hemicellulose, and lignin concentrations on methane production from lignocellulosic. The influence of the interactions among these three components on methane generation during anaerobic digestion was elucidated. The results obtained indicated that cellulose, hemicellulose, and lignin within their natural concentration ranges significantly affected total methane production, with their impacts varying in the order: hemicellulose > lignin > cellulose, and interactions between cellulose and hemicellulose as well as those between cellulose and lignin significantly affected total methane production. At set concentrations, the optimal methane production concentrations of the cellulose, hemicellulose, and lignin were 4.76, 4.61, and 1.59 mg/L, respectively. Optimal methane production was achieved when the concentrations of cellulose and hemicellulose were relatively high and those of lignin were relatively low. Collectively, these findings suggested that optimizing cellulose, hemicellulose, and lignin contents can significantly enhance methane production from lignocellulosic biomass via anaerobic digestion, offering a potential strategy for improving bioenergy outputs.