BAHD enzymes play a critical role in regulating plant metabolites and affecting cell stability. In the present study, BAHD gene family members were recognized in the genome of Theobroma cacao and characterized using available bioinformatics tools. We found 27 nonredundant putative tcBAHD genes in cacao for the first time. Our findings indicate that tcBAHD genes are diverse based on sequence structure, physiochemical properties, and function. In addition, tcBAHDs and their orthologous in G. raimnodii, and C. capsularis were clustered into five groups. According to phylogenetic analysis, BAHD family genes were probably evolve drastically after divergence. The divergence time of duplication events with purifying selection pressure was predicted to range from 1.82 MYA to 15.50 MYA. Pocket analysis revealed that SER amino acids play a key role in regulating the activity of tcBAHDs. Furthermore, cis-acting elements related to responsiveness of stress and hormone, especially ABA and MeJA, were observed in the promoter region of tcBAHD genes. RNA-seq analysis revealed that tcBAHD13 and tcBAHD26 are more involved in response to P. megakarya fungi. In conclusion, it seems that evolutionary processes, such as duplication events, caused a high diversity in the structure and function of tcBAHD genes.Peer reviewe