This review provides a systematic review of the current applications and developmental trends of artificial intelligence (AI) in the design of novel peptide-based cosmetic ingredients. With rapid advancements in computational biology and artificial intelligence algorithms, the development paradigm for peptide-based skincare products is undergoing a revolutionary shift—from traditional trial-and-error screening to intelligent, precision-driven design. By leveraging machine learning algorithms, deep learning models, and molecular simulation techniques, artificial intelligence has significantly enhanced the efficiency and success rate of peptide ingredient development while reducing associated costs. The review highlights breakthroughs in artificial intelligence applications for peptide molecular design, stability optimization, transdermal delivery prediction, and efficacy evaluation. It also explores the integration of artificial intelligence with interdisciplinary fields such as synthetic biology and nanotechnology, and offers insights into current challenges and future development directions.