Mitochondria is a diversified eukaryotic organelle exhibiting array of metabolic activities, including redox signaling, cell differentiation, fulfilling energy demands, and regulating cell death phenomena. Dysfunctions in mitochondrial operations are witnessed in a myriad of ailments including cancer, thus implying it as an important target for cancer therapeutics. Although, mitochondrial interventions are quite daunting, variety of mitochondria-targeting delivery systems incorporating drugs, antioxidants, and immunosuppressants have been explored. Mitochondria targeting peptides have achieved much attention in past few years as they offer numerous advantages, including biocompatibility, high specificity, low toxicity, and easy fabrication. However, targeting mitochondria is still considered as a challenging task due to destabilization, and decomposition of free peptides in systemic circulation. To overcome these challenges, self-assembling peptides have been recently proposed in the last decade, which possess specific biomimicking, recognition, and targeting properties. This review provides an in-depth information of various mitochondria-targeted peptide-based nanoforms that undergo self-assembly either before administration i.e., classified as pre-assembled nanomaterials, or inside the body, termed as in situ self-assembled nanostructures.