Dalbergia odorifera T. Chen is traditionally referred to as „Dalbergiae Odoriferae Lignum” in traditional Chinese medicine. Its quality is typically assessed subjectively based on colour and texture observations and lacks a universal grading system. Our objective was to establish a relationship between heartwood colour and the content of key constituents, including total flavonoids, six specific flavonoids, alcohol-soluble extracts, and volatile oils, to assess their impact on heartwood quality. Substantial correlations were observed between the colour depth (L*), red–green direction (a*), and yellow–blue direction (b*), as well as the content of the extract, volatile oil, total flavonoids, naringenin, formononetin, pinocembrin, and isoliquiritigenin. Specifically, a* was correlated with the extract, total flavonoids, and isoliquiritigenin, whereas b* was correlated with the extract, volatile oil, total flavonoids, naringenin, formononetin, pinocembrin, and isoliquiritigenin. The results suggested that L*, b*, and chemical composition indices, such as extract, volatile oil, total flavonoids, and naringenin, could serve as primary criteria for classifying the quality of medicinal materials. This is consistent with market classification based on colour and texture, which facilitates material identification and guides the cultivation, harvesting, and processing of D. odorifera. This study provides a scientific foundation for its future development and use.