Macadamia ternifolia is a dynamic oil-producing nut crop in the world. However, the nutshell is frequently considered as a low-quality material. Further, its metabolic profile is still uncharacterized. In order to explore the industrial significance of the nutshell, this study performed metabolic and transcriptomic analyses at various developmental stages of the nutshell. The qualitative and quantitative metabolic data analysis identified 596 metabolic substances including several species of phenolic acids, flavonoids, lipids, organic acids, amino acids and derivatives, nucleotides and derivatives, alkaloids, lignans, coumarins, terpenoids, tannins, and others. However, phenolic acids and flavonoids were predominant, and their abundance levels were significantly altered across various developmental stages of the nutshell. Comparative transcriptome analysis revealed that the expression patterns of phenolic acid and flavonoid pathway related genes were significantly changed during the nutshell growth. In particular, the expression of phenylalanine ammonia-lyase, C4H, 4CL, CHS, CHI, F3H, and FLS had dynamic differences at the various developmental stages of the nutshell. Our integrative metabolomic and transcriptomic analyses identified the key metabolic substances and their abundance levels. We further discussed the regulatory mechanism of phenolic and flavonoid biosynthesis in the nutshell of M. ternifolia. Our results provide new insights into the biological profiles of the nutshell of M. ternifolia and help to elucidate the molecular mechanisms of phenolic and flavonoid biosynthesis in the nutshell of M. ternifolia.